N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide

C16H13N5O3 — CID 46934918

IUPACN-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1
InChIInChI=1S/C16H13N5O3/c22-16(19-17-9-12-4-2-1-3-5-12)11-20-15-7-6-14(21(23)24)8-13(15)10-18-20/h1-10H,11H2,(H,19,22)/b17-9+
InChIKeyCTRBCQHDQMXBOW-RQZCQDPDSA-N
MW323.31 g/mol
LogP2.09
Rot. Bonds5

About N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide

N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide (PubChem CID 46934918) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
PubChem CID46934918
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC NameN-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide
SMILESO=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1
InChIInChI=1S/C16H13N5O3/c22-16(19-17-9-12-4-2-1-3-5-12)11-20-15-7-6-14(21(23)24)8-13(15)10-18-20/h1-10H,11H2,(H,19,22)/b17-9+
InChIKeyCTRBCQHDQMXBOW-RQZCQDPDSA-N
XLogP2.09
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide (CID 46934918) is N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide is O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The InChIKey is CTRBCQHDQMXBOW-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N5O3/c22-16(19-17-9-12-4-2-1-3-5-12)11-20-15-7-6-14(21(23)24)8-13(15)10-18-20/h1-10H,11H2,(H,19,22)/b17-9+.
What are the key properties of N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide has a molecular weight of 323.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-(5-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 46934918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).